sodium (1S,10R)-9-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate

C17H16N7NaO4S4 — CID 67769643

IUPACsodium (1S,10R)-9-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate
SMILESCc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H]4[C@H]3C2CCN4C(=O)CSc2nnc(N)s2)s1.[Na+]
InChIInChI=1S/C17H17N7O4S4.Na/c1-6-19-21-16(31-6)29-4-8-7-2-3-23(9(25)5-30-17-22-20-15(18)32-17)12-10(7)24(13(12)26)11(8)14(27)28;/h7,10,12H,2-5H2,1H3,(H2,18,20)(H,27,28);/q;+1/p-1/t7?,10-,12+;/m1./s1
InChIKeySCSODJFAMJYWSE-ICFHTREZSA-M
MW533.62 g/mol
LogP-3.39
Rot. Bonds7

About sodium (1S,10R)-9-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate

sodium (1S,10R)-9-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate (PubChem CID 67769643) has the molecular formula C17H16N7NaO4S4 and a molecular weight of 533.62 g/mol. Its IUPAC name is sodium (1S,10R)-9-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate.

Molecular Properties

Compound Namesodium (1S,10R)-9-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate
PubChem CID67769643
Molecular FormulaC17H16N7NaO4S4
Molecular Weight533.62 g/mol
Exact Mass533.00
IUPAC Namesodium (1S,10R)-9-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate
SMILESCc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H]4[C@H]3C2CCN4C(=O)CSc2nnc(N)s2)s1.[Na+]
InChIInChI=1S/C17H17N7O4S4.Na/c1-6-19-21-16(31-6)29-4-8-7-2-3-23(9(25)5-30-17-22-20-15(18)32-17)12-10(7)24(13(12)26)11(8)14(27)28;/h7,10,12H,2-5H2,1H3,(H2,18,20)(H,27,28);/q;+1/p-1/t7?,10-,12+;/m1./s1
InChIKeySCSODJFAMJYWSE-ICFHTREZSA-M
XLogP-3.39
TPSA158.33 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 5-3.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze sodium (1S,10R)-9-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (1S,10R)-9-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate?
The IUPAC name of sodium (1S,10R)-9-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate (CID 67769643) is sodium (1S,10R)-9-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate.
What is the SMILES notation for sodium (1S,10R)-9-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate?
The canonical SMILES for sodium (1S,10R)-9-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate is Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H]4[C@H]3C2CCN4C(=O)CSc2nnc(N)s2)s1.[Na+].
What is the InChIKey of sodium (1S,10R)-9-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate?
The InChIKey is SCSODJFAMJYWSE-ICFHTREZSA-M. The full InChI is InChI=1S/C17H17N7O4S4.Na/c1-6-19-21-16(31-6)29-4-8-7-2-3-23(9(25)5-30-17-22-20-15(18)32-17)12-10(7)24(13(12)26)11(8)14(27)28;/h7,10,12H,2-5H2,1H3,(H2,18,20)(H,27,28);/q;+1/p-1/t7?,10-,12+;/m1./s1.
What are the key properties of sodium (1S,10R)-9-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate?
sodium (1S,10R)-9-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate has a molecular weight of 533.62 g/mol, XLogP of -3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1S,10R)-9-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-oxo-3,9-diazatricyclo[4.3.1.03,10]dec-4-ene-4-carboxylate is sourced from PubChem (CID 67769643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).